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881189-65-7 molecular structure
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3-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid

ChemBase ID: 30428
Molecular Formular: C10H7FN2O2
Molecular Mass: 206.1731832
Monoisotopic Mass: 206.04915569
SMILES and InChIs

SMILES:
c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)O
Canonical SMILES:
Fc1ccc(cc1)c1n[nH]c(c1)C(=O)O
InChI:
InChI=1S/C10H7FN2O2/c11-7-3-1-6(2-4-7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
InChIKey:
FDNYHBASQZFVBL-UHFFFAOYSA-N

Cite this record

CBID:30428 http://www.chembase.cn/molecule-30428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
5-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
5-(4-fluorophenyl)-2H-pyrazole-3-carboxylic acid
5-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
Synonyms
3-(4-Fluorophenyl)-1H-pyrazole-5-carboxylic acid
3-(4-Fluorophenyl)-1H-pyrazole-5-carboxylic acid
5-(4-Fluoro-phenyl)-2H-pyrazole-3-carboxylic acid
5-(4-Fluorophenyl)-1H-pyrazole-3-carboxylic acid
3-(4-氟苯基)-1H-吡唑-5-甲酸
CAS Number
881189-65-7
890006-82-3
870704-22-6
MDL Number
MFCD04073723
MFCD03420242
PubChem SID
160993735
24882574
PubChem CID
940540

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4912276  H Acceptors
H Donor LogD (pH = 5.5) 0.02590872 
LogD (pH = 7.4) -1.3484596  Log P 2.0307915 
Molar Refractivity 51.8597 cm3 Polarizability 20.103085 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
226-230 °C(lit.) expand Show data source
228 - 230°C expand Show data source
Partition Coefficient
2.251 expand Show data source
Hydrophobicity(logP)
2.796 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H7FN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 633712 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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